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MMsINC code: MMs01963427

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(NCCCN(C)C)cc(N(C)C)c2N

InChI:

InChI=1/C21H26N4O2/c1-24(2)11-7-10-23-15-12-16(25(3)4)19(22)18-17(15)20(26)13-8-5-6-9-14(13)21(18)27/h5-6,8-9,12,23H,7,10-11,22H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.815 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -3.42941	SlogP: 2.4738	Reactive groups: 0

Topological Properties
Globularity: 0.0413121	Sterimol/B1: 2.77523	Sterimol/B2: 4.35308	Sterimol/B3: 6.11651
Sterimol/B4: 7.76229	Sterimol/L: 17.1873

Surface and Volume Properties
Accessible surface: 643.649	Positive charged surface: 517.074	Negative charged surface: 126.575	Volume: 365.875
Hydrophobic surface: 534.447	Hydrophilic surface: 109.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01963428
IBS-ZINC06664074